GENERAL INFO

Title: Propene
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1373
Program: vasp 5.3.5
Author: Strugovshchikov, Evgenii
Formula: C3H6
Calculation type: Geometry optimization
Functional: rPBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 18.0000
ENCUT: 400.00
EDIFF: 0.1E-06
EDIFFG: -.3E-01
POTIM: 0.0200

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 20.0
b = 20.0
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 20.0
b = 20.0
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

1 1 1
0. 0. 0.

JOB |

Gibbs energy: -49.38997760 eV
E0: -49.38997760 eV
dE: 0.00008172878 eV
E-fermi: -5.8542 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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